119192 -OEChem-10061700063D 73 79 0 0 0 0 0 0 0999 V2000 -4.1865 5.5538 -1.2227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -1.8202 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.6217 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -2.1713 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -3.1959 1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -0.3318 -2.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.3471 0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.1321 0.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.3008 0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 2.2586 2.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -0.2087 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 0.7656 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -0.3512 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 2.2914 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 0.7782 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 1.1801 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 -0.3224 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 2.1498 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 0.6487 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 2.1531 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -1.7192 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -1.2812 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -1.1228 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -1.9238 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -1.3605 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -1.7519 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 0.5781 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 1.7486 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -2.6606 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -1.2222 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 0.2453 2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 2.5738 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -3.0382 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 -1.5997 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 2.1085 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 1.1147 3.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -2.5078 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 3.7420 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 3.2825 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 4.0999 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -4.4108 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.8706 -3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 -0.9770 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 0.7010 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 3.2720 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9513 0.6850 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 1.2781 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 1.2906 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -1.3022 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -0.2111 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 2.2961 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 2.9398 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -0.3073 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 1.4343 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 2.9505 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 2.2713 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 0.3668 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -2.7065 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -2.7864 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.6561 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -3.7443 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -1.1898 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 1.5073 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 0.9110 4.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 -2.8013 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 4.3901 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 3.5471 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -5.2541 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -4.5294 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 -4.4114 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 -0.1104 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 -1.1094 -4.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -1.7676 -3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 21 1 0 0 0 0 2 58 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 41 1 0 0 0 0 6 30 1 0 0 0 0 6 42 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 23 2 0 0 0 0 9 25 1 0 0 0 0 9 27 1 0 0 0 0 10 32 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 44 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 36 2 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 33 37 2 0 0 0 0 33 61 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 39 2 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 M END > DB06455 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DYLJVOXRWLXDIG-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC(OC)=C1C1=CC(=NN1C1=C2C=CC(Cl)=CC2=NC=C1)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O > InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) > DYLJVOXRWLXDIG-UHFFFAOYSA-N > C32H31ClN4O5 > 587.07 > 586.1982978 > 7 > 73 > 60.772287934280214 > 1 > 2 > 0 > 0 > 2-[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid > 5.30 > 3.8450254375536996 > -5.55 > 1 > 7 > -1 > 14.382008919599382 > 3.3965600387702093 > 5.7717742142974435 > 115.57 > 156.26360000000003 > 6 > 0 > 1.64e-03 g/l > 2-[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-amido]adamantane-2-carboxylic acid > 0 $$$$